8-[(1R,2R,3S,4S)-3-aminobicyclo[2.2.1]heptane-2-carbonyl]-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 547874
• 分子式: C21H36N4O4
• 平均质量: 408.53494
• 单一同位素质量: 408.27365565
• SMILES: [C@@H]1(C(=O)N2CCC3(OC(=O)N(C3)CCN(CCOC)C)CC2)[C@H]2C[C@@H]([C@@H]1N)CC2
• Canonical SMILES: COCCN(CCN1CC2(OC1=O)CCN(CC2)C(=O)[C@@H]1[C@@H]2CC[C@H]([C@@H]1N)C2)C
• InChI: InChI=1S/C21H36N4O4/c1-23(11-12-28-2)9-10-25-14-21(29-20(25)27)5-7-24(8-6-21)19(26)17-15-3-4-16(13-15)18(17)22/h15-18H,3-14,22H2,1-2H3/t15-,16+,17-,18+/m1/s1
• InChIKey: QFJCGMDXJVOVAL-XDNAFOTISA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1R,2R,3S,4S)-3-aminobicyclo[2.2.1]heptane-2-carbonyl]-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-[(1R,2R,3S,4S)-3-aminobicyclo[2.2.1]heptane-2-carbonyl]-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• 别名: 8-{[(1R*,2R*,3S*,4S*)-3-aminobicyclo[2.2.1]hept-2-yl]carbonyl}-3-{2-[(2-methoxyethyl)(methyl)amino]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -6.0065
• LogD (pH = 7.4): -3.2520032
• Log P: -0.4665251
• 摩尔折射率: 109.5806 cm^3
• 极化性: 43.381416 Å^3
• 极化表面积: 88.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.3
• LOG S: -3.23
• 极化表面积: 88.34 Å^2
• 可自由旋转的化学键: 7