(3S,4S)-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol

• ChemBase编号: 479453
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: N1(c2c3c(ncn2)CCNCC3)C[C@@H]([C@H](C1)O)N1CCCC1
• Canonical SMILES: O[C@H]1CN(C[C@@H]1N1CCCC1)c1ncnc2c1CCNCC2
• InChI: InChI=1S/C16H25N5O/c22-15-10-21(9-14(15)20-7-1-2-8-20)16-12-3-5-17-6-4-13(12)18-11-19-16/h11,14-15,17,22H,1-10H2/t14-,15-/m0/s1
• InChIKey: PQUUONXYDFHXBN-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• IUPAC传统名: (3S,4S)-1-{5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl}-4-(pyrrolidin-1-yl)pyrrolidin-3-ol
• 别名: (3'S*,4'S*)-1'-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)-1,3'-bipyrrolidin-4'-ol

理论计算性质

JChem

• Acid pKa: 14.168191
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.7243705
• LogD (pH = 7.4): -2.879961
• Log P: 0.351308
• 摩尔折射率: 87.423 cm^3
• 极化性: 33.106106 Å^3
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.02
• LOG S: 0.47
• 极化表面积: 64.52 Å^2
• 可自由旋转的化学键: 2