(1S,5R)-N-cyclopentyl-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

• ChemBase编号: 337479
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: N1(C(=O)NC2CCCC2)[C@H]2CN(Cc3c(nc[nH]3)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1[nH]cnc1C)NC1CCCC1
• InChI: InChI=1S/C18H29N5O/c1-13-17(20-12-19-13)11-22-8-14-6-7-16(10-22)23(9-14)18(24)21-15-4-2-3-5-15/h12,14-16H,2-11H2,1H3,(H,19,20)(H,21,24)/t14-,16+/m0/s1
• InChIKey: PPBMHZJJSULOOQ-GOEBONIOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-cyclopentyl-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• IUPAC传统名: (1S,5R)-N-cyclopentyl-3-[(5-methyl-3H-imidazol-4-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide
• 别名: (1S*,5R*)-N-cyclopentyl-3-[(4-methyl-1H-imidazol-5-yl)methyl]-3,6-diazabicyclo[3.2.2]nonane-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.031889
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4843692
• LogD (pH = 7.4): 0.27863958
• Log P: 0.7364763
• 摩尔折射率: 94.1538 cm^3
• 极化性: 36.375805 Å^3
• 极化表面积: 64.26 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: 3
• 质子供体: 2
• Log P: 1.55
• LOG S: -2.94
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 3