(1R,3S)-N1,N1,2,2,3-pentamethyl-N3-{2-[(pyridin-3-yl)amino]ethyl}cyclopentane-1,3-dicarboxamide

• ChemBase编号: 690199
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: C1([C@@](C(=O)NCCNc2cnccc2)(CC[C@H]1C(=O)N(C)C)C)(C)C
• Canonical SMILES: O=C([C@@H]1CC[C@](C1(C)C)(C)C(=O)NCCNc1cccnc1)N(C)C
• InChI: InChI=1S/C19H30N4O2/c1-18(2)15(16(24)23(4)5)8-9-19(18,3)17(25)22-12-11-21-14-7-6-10-20-13-14/h6-7,10,13,15,21H,8-9,11-12H2,1-5H3,(H,22,25)/t15-,19+/m0/s1
• InChIKey: ZCZDILIQOAITDP-HNAYVOBHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-N1,N1,2,2,3-pentamethyl-N3-{2-[(pyridin-3-yl)amino]ethyl}cyclopentane-1,3-dicarboxamide
• IUPAC传统名: (1R,3S)-N1,N1,2,2,3-pentamethyl-N3-[2-(pyridin-3-ylamino)ethyl]cyclopentane-1,3-dicarboxamide
• 别名: (1S*,3R*)-N~3~,N~3~,1,2,2-pentamethyl-N~1~-[2-(3-pyridinylamino)ethyl]-1,3-cyclopentanedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.682929
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.648892
• LogD (pH = 7.4): 0.92
• Log P: 0.92538244
• 摩尔折射率: 99.4699 cm^3
• 极化性: 38.0435 Å^3
• 极化表面积: 74.33 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: 3
• 质子供体: 2
• Log P: -0.34
• LOG S: -2.75
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6