methyl 9-[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]-3-azaspiro[5.5]undecane-3-carboxylate

• ChemBase编号: 590326
• 分子式: C20H35N3O3
• 平均质量: 365.5102
• 单一同位素质量: 365.267842
• SMILES: N1(C[C@@H]([C@H](C1)O)N1CCCC1)C1CCC2(CCN(C(=O)OC)CC2)CC1
• Canonical SMILES: COC(=O)N1CCC2(CC1)CCC(CC2)N1C[C@@H]([C@H](C1)O)N1CCCC1
• InChI: InChI=1S/C20H35N3O3/c1-26-19(25)22-12-8-20(9-13-22)6-4-16(5-7-20)23-14-17(18(24)15-23)21-10-2-3-11-21/h16-18,24H,2-15H2,1H3/t17-,18-/m0/s1
• InChIKey: ICUWGVQFEBAHFD-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: methyl 9-[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]-3-azaspiro[5.5]undecane-3-carboxylate
• IUPAC传统名: methyl 9-[(3S,4S)-3-hydroxy-4-(pyrrolidin-1-yl)pyrrolidin-1-yl]-3-azaspiro[5.5]undecane-3-carboxylate
• 别名: methyl 9-[(3'S*,4'S*)-4'-hydroxy-1,3'-bipyrrolidin-1'-yl]-3-azaspiro[5.5]undecane-3-carboxylate

理论计算性质

JChem

• Acid pKa: 14.185792
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5179524
• LogD (pH = 7.4): -1.1803031
• Log P: 1.3481445
• 摩尔折射率: 101.6695 cm^3
• 极化性: 40.23045 Å^3
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.99
• LOG S: -1.7
• 极化表面积: 56.25 Å^2
• 可自由旋转的化学键: 3