(1R,5R)-N,N-dimethyl-6-[3-(2-methyl-1H-imidazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

• ChemBase编号: 631486
• 分子式: C17H29N5O
• 平均质量: 319.44506
• 单一同位素质量: 319.23721057
• SMILES: N1(C(=O)N(C)C)C[C@@H]2N(C[C@H](C1)CC2)CCCn1c(ncc1)C
• Canonical SMILES: O=C(N1C[C@@H]2CC[C@H](C1)N(C2)CCCn1ccnc1C)N(C)C
• InChI: InChI=1S/C17H29N5O/c1-14-18-7-10-20(14)8-4-9-21-11-15-5-6-16(21)13-22(12-15)17(23)19(2)3/h7,10,15-16H,4-6,8-9,11-13H2,1-3H3/t15-,16-/m1/s1
• InChIKey: PHVHGLSNBXFEKK-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-N,N-dimethyl-6-[3-(2-methyl-1H-imidazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• IUPAC传统名: (1R,5R)-N,N-dimethyl-6-[3-(2-methylimidazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
• 别名: (1R*,5R*)-N,N-dimethyl-6-[3-(2-methyl-1H-imidazol-1-yl)propyl]-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.8042111
• LogD (pH = 7.4): -1.5196079
• Log P: 0.038027514
• 摩尔折射率: 91.8475 cm^3
• 极化性: 35.18292 Å^3
• 极化表面积: 44.61 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: 3
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.44
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4