N-methyl-N-{3-oxo-3-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}methanesulfonamide

• ChemBase编号: 336209
• 分子式: C18H28N4O3S
• 平均质量: 380.50492
• 单一同位素质量: 380.18821178
• SMILES: S(=O)(=O)(N(CCC(=O)N1[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1)C)C
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)CCN(S(=O)(=O)C)C
• InChI: InChI=1S/C18H28N4O3S/c1-20(26(2,24)25)10-8-18(23)22-12-15-6-7-17(22)14-21(11-15)13-16-5-3-4-9-19-16/h3-5,9,15,17H,6-8,10-14H2,1-2H3/t15-,17+/m0/s1
• InChIKey: DNWCBAPODGNXEW-DOTOQJQBSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{3-oxo-3-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}methanesulfonamide
• IUPAC传统名: N-methyl-N-{3-oxo-3-[(1S,5R)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]propyl}methanesulfonamide
• 别名: N-methyl-N-{3-oxo-3-[(1S*,5R*)-3-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]non-6-yl]propyl}methanesulfonamide (non-preferred name)

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.5810103
• LogD (pH = 7.4): -1.007583
• Log P: -0.7270135
• 摩尔折射率: 100.0649 cm^3
• 极化性: 39.98184 Å^3
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.34
• LOG S: -2.27
• 极化表面积: 73.82 Å^2
• 可自由旋转的化学键: 5