(1S,6R)-9-{1-[(4-methoxyphenyl)amino]cyclopentanecarbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one

• ChemBase编号: 658384
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)C2(Nc3ccc(cc3)OC)CCCC2)[C@H]2CC(=O)NC[C@@H]1CC2
• Canonical SMILES: COc1ccc(cc1)NC1(CCCC1)C(=O)N1[C@@H]2CNC(=O)C[C@H]1CC2
• InChI: InChI=1S/C20H27N3O3/c1-26-17-8-4-14(5-9-17)22-20(10-2-3-11-20)19(25)23-15-6-7-16(23)13-21-18(24)12-15/h4-5,8-9,15-16,22H,2-3,6-7,10-13H2,1H3,(H,21,24)/t15-,16+/m1/s1
• InChIKey: XWPITVQCNWBQEN-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-9-{1-[(4-methoxyphenyl)amino]cyclopentanecarbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• IUPAC传统名: (1S,6R)-9-{1-[(4-methoxyphenyl)amino]cyclopentanecarbonyl}-3,9-diazabicyclo[4.2.1]nonan-4-one
• 别名: (1S*,6R*)-9-({1-[(4-methoxyphenyl)amino]cyclopentyl}carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one

理论计算性质

JChem

• Acid pKa: 14.457908
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4711832
• LogD (pH = 7.4): 1.4750807
• Log P: 1.4751307
• 摩尔折射率: 99.2835 cm^3
• 极化性: 38.169968 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 2.31
• LOG S: -3.78
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4