(2S,4S)-4-[(adamantan-2-yl)amino]-1-(2,3-dihydro-1H-inden-2-yl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 837409
• 分子式: C30H38N4O
• 平均质量: 470.64892
• 单一同位素质量: 470.30456186
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@H](NC2C3CC4CC2CC(C3)C4)C1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN1C1Cc2c(C1)cccc2)NC1C2CC3CC1CC(C2)C3)NCc1cccnc1
• InChI: InChI=1S/C30H38N4O/c35-30(32-17-19-4-3-7-31-16-19)28-15-26(18-34(28)27-13-22-5-1-2-6-23(22)14-27)33-29-24-9-20-8-21(11-24)12-25(29)10-20/h1-7,16,20-21,24-29,33H,8-15,17-18H2,(H,32,35)/t20?,21?,24?,25?,26-,28-,29?/m0/s1
• InChIKey: HGQYCYSKRPUPHH-JECPTVHXSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[(adamantan-2-yl)amino]-1-(2,3-dihydro-1H-inden-2-yl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(adamantan-2-ylamino)-1-(2,3-dihydro-1H-inden-2-yl)-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-(2-adamantylamino)-1-(2,3-dihydro-1H-inden-2-yl)-N-(3-pyridinylmethyl)-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.30462
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.17022984
• LogD (pH = 7.4): 0.7732692
• Log P: 3.6760342
• 摩尔折射率: 138.0812 cm^3
• 极化性: 54.490894 Å^3
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.01
• LOG S: -4.66
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 6