(1S,5R)-6-(cyclobutylmethyl)-3-[1-(pyridine-2-carbonyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 638516
• 分子式: C23H32N4O2
• 平均质量: 396.52578
• 单一同位素质量: 396.25252628
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)C1CCN(C(=O)c2ncccc2)CC1)CC1CCC1
• Canonical SMILES: O=C(c1ccccn1)N1CCC(CC1)N1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C23H32N4O2/c28-22-18-7-8-20(27(22)14-17-4-3-5-17)16-26(15-18)19-9-12-25(13-10-19)23(29)21-6-1-2-11-24-21/h1-2,6,11,17-20H,3-5,7-10,12-16H2/t18-,20+/m0/s1
• InChIKey: RRXXMSMDOFQBGQ-AZUAARDMSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(cyclobutylmethyl)-3-[1-(pyridine-2-carbonyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(cyclobutylmethyl)-3-[1-(pyridine-2-carbonyl)piperidin-4-yl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(cyclobutylmethyl)-3-[1-(2-pyridinylcarbonyl)-4-piperidinyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4462365
• LogD (pH = 7.4): 0.30065668
• Log P: 1.4490379
• 摩尔折射率: 111.9397 cm^3
• 极化性: 43.398502 Å^3
• 极化表面积: 56.75 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: 1.32
• LOG S: -3.22
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4