1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 550118
• 分子式: C14H23N5O
• 平均质量: 277.36532
• 单一同位素质量: 277.19026038
• SMILES: N1(C[C@@H]([C@H](C1)N(C)C)C1CC1)C(=O)CCn1ncnc1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1C1CC1)C(=O)CCn1ncnc1)C
• InChI: InChI=1S/C14H23N5O/c1-17(2)13-8-18(7-12(13)11-3-4-11)14(20)5-6-19-10-15-9-16-19/h9-13H,3-8H2,1-2H3/t12-,13+/m1/s1
• InChIKey: MRZOZSFSYJFXQF-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3-cyclopropyl-4-(dimethylamino)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: (3R*,4S*)-4-cyclopropyl-N,N-dimethyl-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.4496503
• LogD (pH = 7.4): -1.888812
• Log P: -0.2159764
• 摩尔折射率: 88.8846 cm^3
• 极化性: 29.643791 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.53
• LOG S: -2.08
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5