(1S,5R)-6-methyl-3-[3-(piperidin-4-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 441636
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)c2cc(CC3CCNCC3)ccc2)C[C@H]2C(=O)N([C@@H](C1)CC2)C
• Canonical SMILES: CN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C21H29N3O2/c1-23-19-6-5-18(20(23)25)13-24(14-19)21(26)17-4-2-3-16(12-17)11-15-7-9-22-10-8-15/h2-4,12,15,18-19,22H,5-11,13-14H2,1H3/t18-,19+/m0/s1
• InChIKey: RYSVQEACTKKNRY-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-methyl-3-[3-(piperidin-4-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-methyl-3-[3-(piperidin-4-ylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-methyl-3-[3-(4-piperidinylmethyl)benzoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.653025
• LogD (pH = 7.4): -1.1961148
• Log P: 1.5785415
• 摩尔折射率: 102.4965 cm^3
• 极化性: 39.411777 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: 0.86
• LOG S: -2.53
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3