N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-2,3-dihydro-1H-indene-5-carboxamide

• ChemBase编号: 847336
• 分子式: C19H26N2O
• 平均质量: 298.42254
• 单一同位素质量: 298.20451346
• SMILES: C(=O)(N[C@@H]1[C@H](NC2CCCC2)CC1)c1cc2c(cc1)CCC2
• Canonical SMILES: O=C(c1ccc2c(c1)CCC2)N[C@H]1CC[C@H]1NC1CCCC1
• InChI: InChI=1S/C19H26N2O/c22-19(15-9-8-13-4-3-5-14(13)12-15)21-18-11-10-17(18)20-16-6-1-2-7-16/h8-9,12,16-18,20H,1-7,10-11H2,(H,21,22)/t17-,18+/m1/s1
• InChIKey: AHGDZUCSZLQNGX-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-2,3-dihydro-1H-indene-5-carboxamide
• IUPAC传统名: N-[(1S,2R)-2-(cyclopentylamino)cyclobutyl]-2,3-dihydro-1H-indene-5-carboxamide
• 别名: N-[(1S*,2R*)-2-(cyclopentylamino)cyclobutyl]-5-indanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.322984
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.35945514
• LogD (pH = 7.4): 1.1600529
• Log P: 3.5708778
• 摩尔折射率: 88.9333 cm^3
• 极化性: 34.44787 Å^3
• 极化表面积: 41.13 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: 2
• 质子供体: 2
• Log P: 3.13
• LOG S: -4.05
• 极化表面积: 41.13 Å^2
• 可自由旋转的化学键: 4