[(3R,4R)-4-(morpholin-4-ylmethyl)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanol

• ChemBase编号: 771991
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C1(C(=O)N2C[C@H]([C@H](C2)CO)CN2CCOCC2)(CC1)Cn1nccc1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCOCC1)C(=O)C1(CC1)Cn1cccn1
• InChI: InChI=1S/C18H28N4O3/c23-13-16-12-21(11-15(16)10-20-6-8-25-9-7-20)17(24)18(2-3-18)14-22-5-1-4-19-22/h1,4-5,15-16,23H,2-3,6-14H2/t15-,16-/m1/s1
• InChIKey: KEMVEKRMWCXPOQ-HZPDHXFCSA-N

名称和登记号

名称

• IUPAC标准名: [(3R,4R)-4-(morpholin-4-ylmethyl)-1-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanol
• IUPAC传统名: [(3R,4R)-4-(morpholin-4-ylmethyl)-1-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]pyrrolidin-3-yl]methanol
• 别名: ((3R*,4R*)-4-(4-morpholinylmethyl)-1-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-3-pyrrolidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.417339
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.4257782
• LogD (pH = 7.4): -0.9660321
• Log P: -0.77246845
• 摩尔折射率: 105.5796 cm^3
• 极化性: 36.651474 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.45
• LOG S: -1.81
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 6