(1R,3S)-3-methoxy-7-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 791170
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)c1oc(cc1)CN1CCCC1)CC2
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1ccc(o1)CN1CCCC1)O
• InChI: InChI=1S/C19H28N2O4/c1-24-17-12-16(22)19(17)6-10-21(11-7-19)18(23)15-5-4-14(25-15)13-20-8-2-3-9-20/h4-5,16-17,22H,2-3,6-13H2,1H3/t16-,17+/m1/s1
• InChIKey: CWMPWBSEIBJFHH-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-methoxy-7-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-methoxy-7-[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-methoxy-7-[5-(pyrrolidin-1-ylmethyl)-2-furoyl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• 摩尔折射率: 94.985 cm^3
• 极化性: 36.497784 Å^3
• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.6818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.243949
• LogD (pH = 7.4): -0.49404082
• Log P: 0.12566572

Provided by Chembridge

• 极化表面积: 66.15 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -3.18