9-[(1S,3R)-3-aminocyclopentanecarbonyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 427830
• 分子式: C22H32N4O2
• 平均质量: 384.51508
• 单一同位素质量: 384.25252628
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)[C@@H]1C[C@H](N)CC1)CC2)CCc1ccncc1
• Canonical SMILES: N[C@@H]1CC[C@@H](C1)C(=O)N1CCC2(CC1)CCC(=O)N(C2)CCc1ccncc1
• InChI: InChI=1S/C22H32N4O2/c23-19-2-1-18(15-19)21(28)25-13-8-22(9-14-25)7-3-20(27)26(16-22)12-6-17-4-10-24-11-5-17/h4-5,10-11,18-19H,1-3,6-9,12-16,23H2/t18-,19+/m0/s1
• InChIKey: LXCYUBUSBPVIBV-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1S,3R)-3-aminocyclopentanecarbonyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(1S,3R)-3-aminocyclopentanecarbonyl]-2-[2-(pyridin-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-{[(1S*,3R*)-3-aminocyclopentyl]carbonyl}-2-(2-pyridin-4-ylethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8684018
• LogD (pH = 7.4): -2.3495674
• Log P: 0.27240226
• 摩尔折射率: 108.5603 cm^3
• 极化性: 42.492664 Å^3
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.43
• LOG S: -1.07
• 极化表面积: 79.53 Å^2
• 可自由旋转的化学键: 4