8-[(1R,2R,3S,4S)-3-aminobicyclo[2.2.1]heptane-2-carbonyl]-3-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 314045
• 分子式: C21H35N3O3
• 平均质量: 377.5209
• 单一同位素质量: 377.267842
• SMILES: [C@@H]1(C(=O)N2CCC3(OC(=O)N(C3)CCCCCC)CC2)[C@H]2C[C@@H]([C@@H]1N)CC2
• Canonical SMILES: CCCCCCN1CC2(OC1=O)CCN(CC2)C(=O)[C@@H]1[C@@H]2CC[C@H]([C@@H]1N)C2
• InChI: InChI=1S/C21H35N3O3/c1-2-3-4-5-10-24-14-21(27-20(24)26)8-11-23(12-9-21)19(25)17-15-6-7-16(13-15)18(17)22/h15-18H,2-14,22H2,1H3/t15-,16+,17-,18+/m1/s1
• InChIKey: KXNRPJIKNAAMJE-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-hexyl-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-hexyl-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-hexyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2073008
• LogD (pH = 7.4): -0.22469822
• Log P: 1.7748423
• 摩尔折射率: 103.5936 cm^3
• 极化性: 41.139202 Å^3
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.53
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 6