N-[(1R,3S)-3-[(oxan-4-yl)carbamoyl]cyclopentyl]-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 356718
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1nc2c([nH]1)ccc(C(=O)N[C@H]1C[C@@H](C(=O)NC3CCOCC3)CC1)c2
• Canonical SMILES: O=C([C@H]1CC[C@H](C1)NC(=O)c1ccc2c(c1)nn[nH]2)NC1CCOCC1
• InChI: InChI=1S/C18H23N5O3/c24-17(19-13-5-7-26-8-6-13)11-1-3-14(9-11)20-18(25)12-2-4-15-16(10-12)22-23-21-15/h2,4,10-11,13-14H,1,3,5-9H2,(H,19,24)(H,20,25)(H,21,22,23)/t11-,14+/m0/s1
• InChIKey: ZKSMJOYBLAGQPY-SMDDNHRTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1R,3S)-3-[(oxan-4-yl)carbamoyl]cyclopentyl]-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-[(1R,3S)-3-[(oxan-4-yl)carbamoyl]cyclopentyl]-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-{(1R*,3S*)-3-[(tetrahydro-2H-pyran-4-ylamino)carbonyl]cyclopentyl}-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.215675
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.3301482
• LogD (pH = 7.4): 0.27080396
• Log P: 0.33096448
• 摩尔折射率: 95.8807 cm^3
• 极化性: 37.327766 Å^3
• 极化表面积: 109.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.0
• LOG S: -3.12
• 极化表面积: 109.0 Å^2
• 可自由旋转的化学键: 4