(2S,4R)-4-(cyclooctylamino)-N-(propan-2-yl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide

• ChemBase编号: 637897
• 分子式: C24H46N4O
• 平均质量: 406.64824
• 单一同位素质量: 406.36716211
• SMILES: N1([C@H](C(=O)NC(C)C)C[C@H](C1)NC1CCCCCCC1)C1CCN(CC1)CCC
• Canonical SMILES: CCCN1CCC(CC1)N1C[C@@H](C[C@H]1C(=O)NC(C)C)NC1CCCCCCC1
• InChI: InChI=1S/C24H46N4O/c1-4-14-27-15-12-22(13-16-27)28-18-21(17-23(28)24(29)25-19(2)3)26-20-10-8-6-5-7-9-11-20/h19-23,26H,4-18H2,1-3H3,(H,25,29)/t21-,23+/m1/s1
• InChIKey: JEGMQVOITSSUHJ-GGAORHGYSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(cyclooctylamino)-N-(propan-2-yl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-(cyclooctylamino)-N-isopropyl-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
• 别名: (4R)-4-(cyclooctylamino)-N-isopropyl-1-(1-propyl-4-piperidinyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.781433
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.3870025
• LogD (pH = 7.4): -1.6733468
• Log P: 3.2485683
• 摩尔折射率: 121.9352 cm^3
• 极化性: 48.551163 Å^3
• 极化表面积: 47.61 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: 4
• 质子供体: 2
• Log P: 4.19
• LOG S: -2.29
• 极化表面积: 47.61 Å^2
• 可自由旋转的化学键: 4