(3R,4S)-1-(4,6-dimethylpyridine-3-carbonyl)-4-(propan-2-yl)pyrrolidin-3-amine

• ChemBase编号: 563413
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: N1(C(=O)c2c(cc(nc2)C)C)C[C@@H]([C@H](C1)N)C(C)C
• Canonical SMILES: Cc1ncc(c(c1)C)C(=O)N1C[C@@H]([C@H](C1)N)C(C)C
• InChI: InChI=1S/C15H23N3O/c1-9(2)13-7-18(8-14(13)16)15(19)12-6-17-11(4)5-10(12)3/h5-6,9,13-14H,7-8,16H2,1-4H3/t13-,14+/m1/s1
• InChIKey: ROWGNVIDJMVJAT-KGLIPLIRSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-1-(4,6-dimethylpyridine-3-carbonyl)-4-(propan-2-yl)pyrrolidin-3-amine
• IUPAC传统名: (3R,4S)-1-(4,6-dimethylpyridine-3-carbonyl)-4-isopropylpyrrolidin-3-amine
• 别名: (3R*,4S*)-1-[(4,6-dimethyl-3-pyridinyl)carbonyl]-4-isopropyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.1425998
• LogD (pH = 7.4): -0.9183119
• Log P: 1.0604868
• 摩尔折射率: 76.488 cm^3
• 极化性: 29.478931 Å^3
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.78
• LOG S: -1.77
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 2