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

• ChemBase编号: 686533
• 分子式: C14H24N6O
• 平均质量: 292.37996
• 单一同位素质量: 292.20115942
• SMILES: N1(C[C@@H]([C@H](C1)N(C)C)C1CC1)C(=O)CCCn1nnnc1
• Canonical SMILES: CN([C@H]1CN(C[C@@H]1C1CC1)C(=O)CCCn1cnnn1)C
• InChI: InChI=1S/C14H24N6O/c1-18(2)13-9-19(8-12(13)11-5-6-11)14(21)4-3-7-20-10-15-16-17-20/h10-13H,3-9H2,1-2H3/t12-,13+/m1/s1
• InChIKey: LEMZEVMYIKOQLZ-OLZOCXBDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.5226212
• LogD (pH = 7.4): -1.9620224
• Log P: -0.28918973
• 摩尔折射率: 93.0387 cm^3
• 极化性: 30.640644 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: -0.05
• LOG S: -2.6
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 6