(2S,4S)-4-[(adamantan-2-yl)amino]-1-{[4-(diethylamino)phenyl]methyl}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide

• ChemBase编号: 390099
• 分子式: C32H45N5O
• 平均质量: 515.7326
• 单一同位素质量: 515.36241109
• SMILES: N1([C@H](C(=O)NCc2cnccc2)C[C@H](NC2C3CC4CC2CC(C3)C4)C1)Cc1ccc(N(CC)CC)cc1
• Canonical SMILES: CCN(c1ccc(cc1)CN1C[C@H](C[C@H]1C(=O)NCc1cccnc1)NC1C2CC3CC1CC(C2)C3)CC
• InChI: InChI=1S/C32H45N5O/c1-3-36(4-2)29-9-7-22(8-10-29)20-37-21-28(17-30(37)32(38)34-19-23-6-5-11-33-18-23)35-31-26-13-24-12-25(15-26)16-27(31)14-24/h5-11,18,24-28,30-31,35H,3-4,12-17,19-21H2,1-2H3,(H,34,38)/t24?,25?,26?,27?,28-,30-,31?/m0/s1
• InChIKey: WRHCGHZABRXKST-ACCVDXSVSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-[(adamantan-2-yl)amino]-1-{[4-(diethylamino)phenyl]methyl}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-4-(adamantan-2-ylamino)-1-{[4-(diethylamino)phenyl]methyl}-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
• 别名: (4S)-4-(2-adamantylamino)-1-[4-(diethylamino)benzyl]-N-(3-pyridinylmethyl)-L-prolinamide

理论计算性质

JChem

• 极化性: 60.200066 Å^3
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false
• Acid pKa: 15.160786
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.34061056
• LogD (pH = 7.4): 1.2007779
• Log P: 4.109377
• 摩尔折射率: 154.2722 cm^3

Provided by Chembridge

• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 5.08
• LOG S: -5.01