1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 444358
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)CCn1nnnc1
• Canonical SMILES: Oc1cccc(c1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCn1cnnn1
• InChI: InChI=1S/C19H24N6O2/c26-15-3-1-2-14(10-15)16-11-25(17(27)6-9-24-12-20-21-22-24)18-13-4-7-23(8-5-13)19(16)18/h1-3,10,12-13,16,18-19,26H,4-9,11H2/t16-,18+,19+/m0/s1
• InChIKey: FKZCTHNYUOEDCX-QXAKKESOSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 3-{(3R*,3aR*,7aR*)-1-[3-(1H-tetrazol-1-yl)propanoyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl}phenol

理论计算性质

JChem

• Acid pKa: 9.465014
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1847486
• LogD (pH = 7.4): -0.41874775
• Log P: 0.16117357
• 摩尔折射率: 112.9634 cm^3
• 极化性: 38.267586 Å^3
• 极化表面积: 87.38 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: 6
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.17
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4