(1R,3S)-3-methoxy-7-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-7-azaspiro[3.5]nonan-1-ol

• ChemBase编号: 424563
• 分子式: C19H28N2O5
• 平均质量: 364.43602
• 单一同位素质量: 364.19982201
• SMILES: c1(C(=O)N2CCC3([C@@H](C[C@@H]3OC)O)CC2)cc(oc1)CN1CCOCC1
• Canonical SMILES: CO[C@H]1C[C@H](C21CCN(CC2)C(=O)c1coc(c1)CN1CCOCC1)O
• InChI: InChI=1S/C19H28N2O5/c1-24-17-11-16(22)19(17)2-4-21(5-3-19)18(23)14-10-15(26-13-14)12-20-6-8-25-9-7-20/h10,13,16-17,22H,2-9,11-12H2,1H3/t16-,17+/m1/s1
• InChIKey: HOHMLWDVPODEBK-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S)-3-methoxy-7-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-7-azaspiro[3.5]nonan-1-ol
• IUPAC传统名: (1R,3S)-3-methoxy-7-[5-(morpholin-4-ylmethyl)furan-3-carbonyl]-7-azaspiro[3.5]nonan-1-ol
• 别名: (1R*,3S*)-3-methoxy-7-[5-(morpholin-4-ylmethyl)-3-furoyl]-7-azaspiro[3.5]nonan-1-ol

理论计算性质

JChem

• Acid pKa: 14.6818
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7486508
• LogD (pH = 7.4): -0.42481357
• Log P: -0.4186333
• 摩尔折射率: 96.641 cm^3
• 极化性: 37.21943 Å^3
• 极化表面积: 75.38 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: -1.03
• LOG S: -2.29
• 极化表面积: 75.38 Å^2
• 可自由旋转的化学键: 4