N,N-dimethyl-2-[(1S,5R)-6-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide

• ChemBase编号: 366577
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(nc2c(n1C)cccc2)CN1[C@H]2CN(CC(=O)N(C)C)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N(C)C)CN1C[C@@H]2CC[C@H](C1)N(C2)Cc1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H29N5O/c1-22(2)20(26)14-24-10-15-8-9-16(12-24)25(11-15)13-19-21-17-6-4-5-7-18(17)23(19)3/h4-7,15-16H,8-14H2,1-3H3/t15-,16+/m0/s1
• InChIKey: IICWWKFMNVIYCP-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[(1S,5R)-6-[(1-methyl-1H-1,3-benzodiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• IUPAC传统名: N,N-dimethyl-2-[(1S,5R)-6-[(1-methyl-1,3-benzodiazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]nonan-3-yl]acetamide
• 别名: N,N-dimethyl-2-{(1S*,5R*)-6-[(1-methyl-1H-benzimidazol-2-yl)methyl]-3,6-diazabicyclo[3.2.2]non-3-yl}acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6605619
• LogD (pH = 7.4): 0.17121308
• Log P: 1.0333419
• 摩尔折射率: 103.3066 cm^3
• 极化性: 41.320847 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: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -3.53
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4