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

• ChemBase编号: 445633
• 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)CC(CC)CC)CC2)[C@H]2C[C@@H]([C@@H]1N)CC2
• Canonical SMILES: CCC(CN1CC2(OC1=O)CCN(CC2)C(=O)[C@@H]1[C@@H]2CC[C@H]([C@@H]1N)C2)CC
• InChI: InChI=1S/C21H35N3O3/c1-3-14(4-2)12-24-13-21(27-20(24)26)7-9-23(10-8-21)19(25)17-15-5-6-16(11-15)18(17)22/h14-18H,3-13,22H2,1-2H3/t15-,16+,17-,18+/m1/s1
• InChIKey: OLKUFWCWTWIRLQ-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-ethylbutyl)-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-ethylbutyl)-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-ethylbutyl)-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): -1.2868966
• LogD (pH = 7.4): -0.30429405
• Log P: 1.6952463
• 摩尔折射率: 103.4642 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.38
• 极化表面积: 75.87 Å^2
• 可自由旋转的化学键: 5