3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-{4-[2-(pyrrolidin-1-yl)ethyl]phenyl}urea

• ChemBase编号: 456433
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: [C@H]1(c2c(C[C@@H]1O)cccc2)NC(=O)Nc1ccc(CCN2CCCC2)cc1
• Canonical SMILES: O=C(N[C@H]1[C@@H](O)Cc2c1cccc2)Nc1ccc(cc1)CCN1CCCC1
• InChI: InChI=1S/C22H27N3O2/c26-20-15-17-5-1-2-6-19(17)21(20)24-22(27)23-18-9-7-16(8-10-18)11-14-25-12-3-4-13-25/h1-2,5-10,20-21,26H,3-4,11-15H2,(H2,23,24,27)/t20-,21+/m0/s1
• InChIKey: YJMOTCOBKSIDJK-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-{4-[2-(pyrrolidin-1-yl)ethyl]phenyl}urea
• IUPAC传统名: 3-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-1-{4-[2-(pyrrolidin-1-yl)ethyl]phenyl}urea
• 别名: N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-N'-[4-(2-pyrrolidin-1-ylethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.690674
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.46745056
• LogD (pH = 7.4): 0.77506673
• Log P: 2.9307358
• 摩尔折射率: 108.888 cm^3
• 极化性: 41.275703 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.64
• LOG S: -4.12
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5