(1R,5R)-3-[4-(piperidin-1-ylmethyl)benzoyl]-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 559347
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)c2ccc(CN3CCCCC3)cc2)C[C@@H]2C(=O)N[C@@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@H]2CCC[C@H](C1)C(=O)N2)c1ccc(cc1)CN1CCCCC1
• InChI: InChI=1S/C21H29N3O2/c25-20-18-5-4-6-19(22-20)15-24(14-18)21(26)17-9-7-16(8-10-17)13-23-11-2-1-3-12-23/h7-10,18-19H,1-6,11-15H2,(H,22,25)/t18-,19-/m1/s1
• InChIKey: IIBADEFGNZCKLK-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5R)-3-[4-(piperidin-1-ylmethyl)benzoyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1R,5R)-3-[4-(piperidin-1-ylmethyl)benzoyl]-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-[4-(1-piperidinylmethyl)benzoyl]-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 14.065219
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1303908
• LogD (pH = 7.4): 0.48814246
• Log P: 2.0415635
• 摩尔折射率: 102.8635 cm^3
• 极化性: 39.48509 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 0.2
• LOG S: -3.27
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3