1-methyl-5-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 822051
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(C(=O)N2C[C@@H]3N(C[C@H](C2)CC3)Cc2ncccc2)cn(c(=O)cc1)C
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C20H24N4O2/c1-22-12-16(6-8-19(22)25)20(26)24-11-15-5-7-18(14-24)23(10-15)13-17-4-2-3-9-21-17/h2-4,6,8-9,12,15,18H,5,7,10-11,13-14H2,1H3/t15-,18-/m1/s1
• InChIKey: OGJYMRJRTBZCDU-CRAIPNDOSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-methyl-5-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]pyridin-2-one
• 别名: 1-methyl-5-{[(1R*,5R*)-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3366724
• LogD (pH = 7.4): 0.12585238
• Log P: 0.32147968
• 摩尔折射率: 100.3618 cm^3
• 极化性: 38.326214 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: -0.44
• LOG S: -1.4
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3