1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 555522
• 分子式: C18H30N4O
• 平均质量: 318.457
• 单一同位素质量: 318.2419616
• SMILES: N1(C[C@@H]([C@H](C1)N(C)C)C1CC1)C(=O)CCCn1nc(cc1C)C
• Canonical SMILES: Cc1cc(n(n1)CCCC(=O)N1C[C@@H]([C@H](C1)C1CC1)N(C)C)C
• InChI: InChI=1S/C18H30N4O/c1-13-10-14(2)22(19-13)9-5-6-18(23)21-11-16(15-7-8-15)17(12-21)20(3)4/h10,15-17H,5-9,11-12H2,1-4H3/t16-,17+/m1/s1
• InChIKey: OBALPNQVORPHQE-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-4-(3,5-dimethyl-1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-4-(3,5-dimethylpyrazol-1-yl)butan-1-one
• 别名: (3R*,4S*)-4-cyclopropyl-1-[4-(3,5-dimethyl-1H-pyrazol-1-yl)butanoyl]-N,N-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1463568
• LogD (pH = 7.4): -0.5827355
• Log P: 1.0901359
• 摩尔折射率: 104.2067 cm^3
• 极化性: 35.876583 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 1.63
• LOG S: -2.91
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6