N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase编号: 731134
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: n1n(c(c(c1C)CCC(=O)N[C@@H]1[C@@H](C2CC2)CN(C1)CC(=O)N)C)C
• Canonical SMILES: O=C(N[C@H]1CN(C[C@@H]1C1CC1)CC(=O)N)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H29N5O2/c1-11-14(12(2)22(3)21-11)6-7-18(25)20-16-9-23(10-17(19)24)8-15(16)13-4-5-13/h13,15-16H,4-10H2,1-3H3,(H2,19,24)(H,20,25)/t15-,16+/m1/s1
• InChIKey: XAOIMDKEQFNRKU-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC传统名: N-[(3R,4S)-1-(carbamoylmethyl)-4-cyclopropylpyrrolidin-3-yl]-3-(trimethylpyrazol-4-yl)propanamide
• 别名: N-[(3R*,4S*)-1-(2-amino-2-oxoethyl)-4-cyclopropyl-3-pyrrolidinyl]-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.44026
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1109164
• LogD (pH = 7.4): -0.60551035
• Log P: -0.38383973
• 摩尔折射率: 107.5864 cm^3
• 极化性: 37.02551 Å^3
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.13
• LOG S: -2.93
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 7